2-[3-(6-amino-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

C30H23FN6O2 — CID 139529650

IUPAC2-[3-(6-amino-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESNc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2c(-c3ccccc3)[nH]nc2n1
InChIInChI=1S/C30H23FN6O2/c31-22-14-19(16-9-10-16)13-18-11-12-37(29(39)24(18)22)23-8-4-7-20(21(23)15-38)27-25-26(17-5-2-1-3-6-17)35-36-28(25)34-30(32)33-27/h1-8,11-14,16,38H,9-10,15H2,(H3,32,33,34,35,36)
InChIKeyWKTLXVZWWLLJNU-UHFFFAOYSA-N
MW518.55 g/mol
LogP5.08
Rot. Bonds5

About 2-[3-(6-amino-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

2-[3-(6-amino-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 139529650) has the molecular formula C30H23FN6O2 and a molecular weight of 518.55 g/mol. Its IUPAC name is 2-[3-(6-amino-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-(6-amino-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
PubChem CID139529650
Molecular FormulaC30H23FN6O2
Molecular Weight518.55 g/mol
Exact Mass518.19
IUPAC Name2-[3-(6-amino-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESNc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2c(-c3ccccc3)[nH]nc2n1
InChIInChI=1S/C30H23FN6O2/c31-22-14-19(16-9-10-16)13-18-11-12-37(29(39)24(18)22)23-8-4-7-20(21(23)15-38)27-25-26(17-5-2-1-3-6-17)35-36-28(25)34-30(32)33-27/h1-8,11-14,16,38H,9-10,15H2,(H3,32,33,34,35,36)
InChIKeyWKTLXVZWWLLJNU-UHFFFAOYSA-N
XLogP5.08
TPSA122.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.55
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(2-amino-8-pyridin-3-yl-7H-purin-6-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 139529621
2-[3-[2-amino-6-[2-(methylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 139529639
2-[3-[2-amino-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 139529644
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
CID 136961398
2-[3-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 139529694
2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 161435782
2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;carbon dioxide;prop-2-enoic acid
CID 160957789
2-[3-[2-amino-6-[1-(4-methylpiperazine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 139529657
2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;ethane-1,2-disulfonic acid
CID 121362033
2-[3-[6-amino-2-[4-(oxan-4-ylamino)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 122418313
4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile
CID 159418434
2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;hydrochloride
CID 121468986

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-amino-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The IUPAC name of 2-[3-(6-amino-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 139529650) is 2-[3-(6-amino-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.
What is the SMILES notation for 2-[3-(6-amino-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The canonical SMILES for 2-[3-(6-amino-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is Nc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2c(-c3ccccc3)[nH]nc2n1.
What is the InChIKey of 2-[3-(6-amino-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The InChIKey is WKTLXVZWWLLJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN6O2/c31-22-14-19(16-9-10-16)13-18-11-12-37(29(39)24(18)22)23-8-4-7-20(21(23)15-38)27-25-26(17-5-2-1-3-6-17)35-36-28(25)34-30(32)33-27/h1-8,11-14,16,38H,9-10,15H2,(H3,32,33,34,35,36).
What are the key properties of 2-[3-(6-amino-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
2-[3-(6-amino-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 518.55 g/mol, XLogP of 5.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-amino-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 139529650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).